NP-MRD: Showing NP-Card for gymnastatin G tiacetate (NP0032424)

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Record Information

Version

2.0

Created at

2021-06-19 23:13:57 UTC

Updated at

2021-06-30 00:01:35 UTC

NP-MRD ID

NP0032424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

gymnastatin G tiacetate

Provided By

JEOL Database JEOL Logo

Description

gymnastatin G tiacetate is found in Gymnascella dankaliensis. gymnastatin G tiacetate was first documented in 2006 (Amagata, T., et al.). Based on a literature review very few articles have been published on (2E,4E,6R)-4,6-dimethyl-N-[(1S,2S,4R,6S,7S,8S,10S)-1,7,10-tris(acetyloxy)-6-chloro-5-oxo-3-oxatricyclo[4.3.1.0²,⁴]Decan-8-yl]dodeca-2,4-dienimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101133D          

 80 82  0  0  0  0            999 V2000
    9.7723   -0.4597   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555   -0.3854   -1.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5886    0.7954   -0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1953    0.9872   -1.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2343   -0.1988   -1.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9445   -0.5859    0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9488   -1.7579    0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8410   -2.2013    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.3733   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.8892   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.9891   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.3411   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.7360   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.1725   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.8466   -3.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    0.1323   -2.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.8191   -2.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061    0.2727   -1.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5709    0.9953   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5967    0.4613   -0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.5099    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.0387    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    0.9183    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    0.6478   -3.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9151    1.5537   -3.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.5197   -4.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7416    2.7331   -4.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.3503   -5.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    3.0246   -2.6725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1702    4.8284   -2.5194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3624   -2.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6433    2.7145   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.6918   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    3.1880    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.2845   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    2.5425   -1.6740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6640    3.2424   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    3.5384   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083    4.2598   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    3.2592    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3347    0.4482   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655   -0.5826    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3028   -1.3125   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.2911   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -1.3262   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    0.6806    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    1.7164   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    1.2214   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    1.8698   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.0782   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -1.0655   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817   -0.8780    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2900    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -2.6053   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -2.5234    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -1.3892    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -3.0451    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5672    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.8708   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.6531   -3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.3195   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.5514   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -2.5555   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.6802   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.5833   -3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.3552   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.8047   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427   -1.1057    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381    0.5014    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.0970    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -0.4120   -3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103    1.0468   -5.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    2.7493   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.4967    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    4.1889    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    3.2466    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    2.7978   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3736    4.5063   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010    5.1890   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2485    3.6182   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0  0  0  0
  4  5  1  0  0  0  0
 31 32  1  0  0  0  0
 14 16  1  0  0  0  0
 29 30  1  6  0  0  0
 24 25  1  0  0  0  0
  7  9  1  0  0  0  0
 26 25  1  0  0  0  0
 17 16  1  0  0  0  0
 29 27  1  0  0  0  0
 17 31  1  0  0  0  0
 36 37  1  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 27 28  2  0  0  0  0
  9 10  2  0  0  0  0
 14 15  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7  8  1  0  0  0  0
 32 33  1  0  0  0  0
 17 18  1  0  0  0  0
 33 34  1  0  0  0  0
 31 29  1  0  0  0  0
 33 35  2  0  0  0  0
 29 36  1  0  0  0  0
 37 38  1  0  0  0  0
 36 19  1  0  0  0  0
 38 39  1  0  0  0  0
 19 18  1  0  0  0  0
 38 40  2  0  0  0  0
 12 13  2  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  1  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 21 23  2  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  6  0  0  0
  9 58  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  6  0  0  0
 31 73  1  6  0  0  0
 36 77  1  1  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 24 71  1  6  0  0  0
 26 72  1  6  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
    9.7723   -0.4597   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555   -0.3854   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    0.7954   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    0.9872   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -0.1988   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.5859    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -1.7579    0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8410   -2.2013    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.3733   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.8892   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.9891   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.3411   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.7360   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.1725   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.8466   -3.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    0.1323   -2.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.8191   -2.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061    0.2727   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    0.9953   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5967    0.4613   -0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.5099    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.0387    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    0.9183    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    0.6478   -3.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9151    1.5537   -3.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.5197   -4.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7416    2.7331   -4.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.3503   -5.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    3.0246   -2.6725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1702    4.8284   -2.5194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3624   -2.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6433    2.7145   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.6918   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    3.1880    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.2845   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    2.5425   -1.6740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6640    3.2424   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    3.5384   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083    4.2598   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    3.2592    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3347    0.4482   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655   -0.5826    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3028   -1.3125   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.2911   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -1.3262   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    0.6806    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    1.7164   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    1.2214   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    1.8698   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.0782   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -1.0655   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817   -0.8780    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2900    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -2.6053   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -2.5234    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -1.3892    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -3.0451    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5672    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.8708   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.6531   -3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.3195   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.5514   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -2.5555   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.6802   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.5833   -3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.3552   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.8047   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427   -1.1057    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381    0.5014    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.0970    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -0.4120   -3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103    1.0468   -5.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    2.7493   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.4967    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    4.1889    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    3.2466    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    2.7978   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3736    4.5063   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010    5.1890   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2485    3.6182   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0
  4  5  1  0
 31 32  1  0
 14 16  1  0
 29 30  1  6
 24 25  1  0
  7  9  1  0
 26 25  1  0
 17 16  1  0
 29 27  1  0
 17 31  1  0
 36 37  1  0
 26 27  1  0
  3  4  1  0
 27 28  2  0
  9 10  2  0
 14 15  2  0
  5  6  1  0
 10 11  1  0
 10 12  1  0
  7  8  1  0
 32 33  1  0
 17 18  1  0
 33 34  1  0
 31 29  1  0
 33 35  2  0
 29 36  1  0
 37 38  1  0
 36 19  1  0
 38 39  1  0
 19 18  1  0
 38 40  2  0
 12 13  2  0
  3  2  1  0
 19 20  1  1
  2  1  1  0
  6  7  1  0
 20 21  1  0
 19 24  1  0
 21 22  1  0
 13 14  1  0
 21 23  2  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  6
  9 58  1  0
 12 62  1  0
 13 63  1  0
 16 64  1  0
 17 65  1  6
 31 73  1  6
 36 77  1  1
 18 66  1  0
 18 67  1  0
 24 71  1  6
 26 72  1  6
 11 59  1  0
 11 60  1  0
 11 61  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
M  END


  Mrv1652306202101133D          

 80 82  0  0  0  0            999 V2000
    9.7723   -0.4597   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555   -0.3854   -1.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5886    0.7954   -0.7250 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1953    0.9872   -1.3316 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2343   -0.1988   -1.1964 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9445   -0.5859    0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9488   -1.7579    0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8410   -2.2013    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.3733   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.8892   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.9891   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.3411   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.7360   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.1725   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.8466   -3.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    0.1323   -2.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.8191   -2.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061    0.2727   -1.6002 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5709    0.9953   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5967    0.4613   -0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.5099    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.0387    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    0.9183    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    0.6478   -3.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9151    1.5537   -3.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5691    1.5197   -4.3909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7416    2.7331   -4.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    3.3503   -5.0934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3479    3.0246   -2.6725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1702    4.8284   -2.5194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3624   -2.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6433    2.7145   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    2.6918   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1825    3.1880    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.2845   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4209    2.5425   -1.6740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6640    3.2424   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5047    3.5384   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7083    4.2598   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    3.2592    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3347    0.4482   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655   -0.5826    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3028   -1.3125   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.2911   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -1.3262   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    0.6806    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    1.7164   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    1.2214   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    1.8698   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.0782   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -1.0655   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817   -0.8780    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2900    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -2.6053   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -2.5234    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -1.3892    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -3.0451    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5672    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.8708   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.6531   -3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.3195   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.5514   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -2.5555   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.6802   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.5833   -3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.3552   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.8047   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427   -1.1057    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381    0.5014    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.0970    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -0.4120   -3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103    1.0468   -5.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    2.7493   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.4967    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    4.1889    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    3.2466    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    2.7978   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3736    4.5063   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010    5.1890   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2485    3.6182   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0  0  0  0
  4  5  1  0  0  0  0
 31 32  1  0  0  0  0
 14 16  1  0  0  0  0
 29 30  1  6  0  0  0
 24 25  1  0  0  0  0
  7  9  1  0  0  0  0
 26 25  1  0  0  0  0
 17 16  1  0  0  0  0
 29 27  1  0  0  0  0
 17 31  1  0  0  0  0
 36 37  1  0  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 27 28  2  0  0  0  0
  9 10  2  0  0  0  0
 14 15  2  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7  8  1  0  0  0  0
 32 33  1  0  0  0  0
 17 18  1  0  0  0  0
 33 34  1  0  0  0  0
 31 29  1  0  0  0  0
 33 35  2  0  0  0  0
 29 36  1  0  0  0  0
 37 38  1  0  0  0  0
 36 19  1  0  0  0  0
 38 39  1  0  0  0  0
 19 18  1  0  0  0  0
 38 40  2  0  0  0  0
 12 13  2  0  0  0  0
  3  2  1  0  0  0  0
 19 20  1  1  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 20 21  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 21 23  2  0  0  0  0
  3 46  1  0  0  0  0
  3 47  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  6  0  0  0
  9 58  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 16 64  1  0  0  0  0
 17 65  1  6  0  0  0
 31 73  1  6  0  0  0
 36 77  1  1  0  0  0
 18 66  1  0  0  0  0
 18 67  1  0  0  0  0
 24 71  1  6  0  0  0
 26 72  1  6  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 39 78  1  0  0  0  0
 39 79  1  0  0  0  0
 39 80  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@@]3([H])C(=O)[C@](Cl)([C@@]1([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40ClNO9/c1-7-8-9-10-11-16(2)14-17(3)12-13-22(35)31-21-15-28(40-20(6)34)26-23(39-26)24(36)29(30,25(21)37-18(4)32)27(28)38-19(5)33/h12-14,16,21,23,25-27H,7-11,15H2,1-6H3,(H,31,35)/b13-12+,17-14+/t16-,21+,23+,25+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
LJHJBHHPWCFLLF-QROLCRLZSA-N

> <FORMULA>
C29H40ClNO9

> <MOLECULAR_WEIGHT>
582.09

> <EXACT_MASS>
581.2391596

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.95525102246803

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,6S,7S,8S,10S)-1,7-bis(acetyloxy)-6-chloro-8-[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienamido]-5-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-10-yl acetate

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8802305776666657

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.632034354617769

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.986007646282122

> <JCHEM_PKA_STRONGEST_BASIC>
-0.06500266890195994

> <JCHEM_POLAR_SURFACE_AREA>
134.3

> <JCHEM_REFRACTIVITY>
144.8571

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,6S,7S,8S,10S)-1,7-bis(acetyloxy)-6-chloro-8-[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienamido]-5-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-10-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
    9.7723   -0.4597   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555   -0.3854   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    0.7954   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    0.9872   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -0.1988   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.5859    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -1.7579    0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8410   -2.2013    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.3733   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.8892   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.9891   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.3411   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.7360   -2.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -1.1725   -2.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.8466   -3.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8216    0.1323   -2.2819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0860    0.8191   -2.5077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2061    0.2727   -1.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5709    0.9953   -1.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5967    0.4613   -0.9538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4331    0.5099    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6481   -0.0387    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4384    0.9183    0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0166    0.6478   -3.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6433    2.7145   -0.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1825    3.1880    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.2845   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6640    3.2424   -1.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7083    4.2598   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    3.2592    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3347    0.4482   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7655   -0.5826    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3028   -1.3125   -1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3969   -0.2911   -2.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8432   -1.3262   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136    0.6806    0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    1.7164   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3048    1.2214   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7354    1.8698   -0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.0782   -1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279   -1.0655   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8817   -0.8780    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5655    0.2900    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -2.6053   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -2.5234    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -1.3892    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -3.0451    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5672    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.8708   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.6531   -3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.3195   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.5514   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -2.5555   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.6802   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.5833   -3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.3552   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.8047   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7427   -1.1057    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5381    0.5014    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5484    0.0970    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1649   -0.4120   -3.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4103    1.0468   -5.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070    2.7493   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.4967    1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    4.1889    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187    3.2466    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1148    2.7978   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3736    4.5063   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4010    5.1890   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2485    3.6182   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 26  1  0
  4  5  1  0
 31 32  1  0
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  7  9  1  0
 26 25  1  0
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 32 33  1  0
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 36 19  1  0
 38 39  1  0
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 38 40  2  0
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  3  2  1  0
 19 20  1  1
  2  1  1  0
  6  7  1  0
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  3 46  1  0
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  4 49  1  0
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 16 64  1  0
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 36 77  1  1
 18 66  1  0
 18 67  1  0
 24 71  1  6
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 11 60  1  0
 11 61  1  0
  8 55  1  0
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 34 74  1  0
 34 75  1  0
 34 76  1  0
 39 78  1  0
 39 79  1  0
 39 80  1  0
  2 44  1  0
  2 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 22 68  1  0
 22 69  1  0
 22 70  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       9.772  -0.460  -0.772  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.355  -0.385  -1.321  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.589   0.795  -0.725  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.195   0.987  -1.332  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.234  -0.199  -1.196  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.944  -0.586   0.259  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.949  -1.758   0.383  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.841  -2.201   1.846  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.572  -1.373  -0.118  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.878  -1.889  -1.155  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.386  -2.989  -2.052  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.548  -1.341  -1.438  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.280  -1.736  -2.419  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.631  -1.173  -2.656  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.492  -1.847  -3.212  0.00  0.00           O+0
HETATM   16  N   UNK     0      -1.822   0.132  -2.282  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.086   0.819  -2.508  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.206   0.273  -1.600  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.571   0.995  -1.825  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.597   0.461  -0.954  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.433   0.510   0.397  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.648  -0.039   1.080  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.438   0.918   0.978  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.017   0.648  -3.243  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.915   1.554  -3.893  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.569   1.520  -4.391  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.742   2.733  -4.130  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.300   3.350  -5.093  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.348   3.025  -2.672  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      -4.170   4.828  -2.519  0.00  0.00          Cl+0
HETATM   31  C   UNK     0      -2.979   2.362  -2.364  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.643   2.715  -0.991  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.338   2.692  -0.622  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.183   3.188   0.781  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.424   2.285  -1.326  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.421   2.543  -1.674  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.664   3.242  -1.958  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.505   3.538  -0.937  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.708   4.260  -1.460  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.324   3.259   0.238  0.00  0.00           O+0
HETATM   41  H   UNK     0      10.335   0.448  -1.012  0.00  0.00           H+0
HETATM   42  H   UNK     0       9.765  -0.583   0.316  0.00  0.00           H+0
HETATM   43  H   UNK     0      10.303  -1.313  -1.207  0.00  0.00           H+0
HETATM   44  H   UNK     0       8.397  -0.291  -2.412  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.843  -1.326  -1.092  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.514   0.681   0.362  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.161   1.716  -0.896  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.305   1.221  -2.398  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.735   1.870  -0.870  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.299   0.078  -1.697  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.628  -1.065  -1.740  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.882  -0.878   0.747  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.566   0.290   0.802  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.357  -2.605  -0.175  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.817  -2.523   2.225  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.483  -1.389   2.489  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.150  -3.045   1.950  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.118  -0.567   0.461  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.740  -3.871  -1.982  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.410  -2.653  -3.095  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.399  -3.320  -1.814  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.222  -0.551  -0.763  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.039  -2.555  -3.086  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.011   0.680  -1.992  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.328   0.583  -3.549  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.869   0.355  -0.563  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.344  -0.805  -1.758  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.743  -1.106   0.864  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.538   0.501   0.747  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.548   0.097   2.161  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.165  -0.412  -3.410  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.410   1.047  -5.354  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.207   2.749  -3.043  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.670   2.497   1.473  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.612   4.189   0.871  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.119   3.247   1.029  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.115   2.798  -0.653  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.374   4.506  -0.628  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.401   5.189  -1.947  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.248   3.618  -2.161  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1   44   45                                             
CONECT    3    4    2   46   47                                             
CONECT    4    5    3   48   49                                             
CONECT    5    4    6   50   51                                             
CONECT    6    5    7   52   53                                             
CONECT    7    9    8    6   54                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   10   58                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   59   60   61                                             
CONECT   12   10   13   62                                                  
CONECT   13   12   14   63                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14                                                            
CONECT   16   14   17   64                                                  
CONECT   17   16   31   18   65                                             
CONECT   18   17   19   66   67                                             
CONECT   19   36   18   20   24                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   68   69   70                                             
CONECT   23   21                                                            
CONECT   24   26   25   19   71                                             
CONECT   25   24   26                                                       
CONECT   26   24   25   27   72                                             
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   30   27   31   36                                             
CONECT   30   29                                                            
CONECT   31   32   17   29   73                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   74   75   76                                             
CONECT   35   33                                                            
CONECT   36   37   29   19   77                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   78   79   80                                             
CONECT   40   38                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    2                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   26                                                            
CONECT   73   31                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
CONECT   77   36                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   39                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
    9.7723   -0.4597   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3555   -0.3854   -1.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5886    0.7954   -0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1953    0.9872   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2343   -0.1988   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445   -0.5859    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -1.7579    0.3827 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8410   -2.2013    1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725   -1.3733   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -1.8892   -1.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865   -2.9891   -2.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -1.3411   -1.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1702    4.8284   -2.5194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    2.3624   -2.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1825    3.1880    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    2.2845   -1.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7083    4.2598   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3243    3.2592    0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1606    1.7164   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5655    0.2900    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -2.6053   -0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169   -2.5234    2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -1.3892    2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496   -3.0451    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.5672    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.8708   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -2.6531   -3.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.3195   -1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0388   -2.5555   -3.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0111    0.6802   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276    0.5833   -3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8695    0.3552   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3437   -0.8047   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5484    0.0970    2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2070    2.7493   -3.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Value	Source
(2E,4E,6R)-4,6-Dimethyl-N-[(1S,2S,4R,6S,7S,8S,10S)-1,7,10-tris(acetyloxy)-6-chloro-5-oxo-3-oxatricyclo[4.3.1.0,]decan-8-yl]dodeca-2,4-dienimidate	Generator

Chemical Formula

C₂₉H₄₀ClNO₉

Average Mass

582.0900 Da

Monoisotopic Mass

581.23916 Da

IUPAC Name

(1S,2S,4R,6S,7S,8S,10S)-1,7-bis(acetyloxy)-6-chloro-8-[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienamido]-5-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-10-yl acetate

Traditional Name

(1S,2S,4R,6S,7S,8S,10S)-1,7-bis(acetyloxy)-6-chloro-8-[(2E,4E,6R)-4,6-dimethyldodeca-2,4-dienamido]-5-oxo-3-oxatricyclo[4.3.1.0^{2,4}]decan-10-yl acetate

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])\C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]2(OC(=O)C([H])([H])[H])[C@@]3([H])O[C@@]3([H])C(=O)[C@](Cl)([C@@]1([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40ClNO9/c1-7-8-9-10-11-16(2)14-17(3)12-13-22(35)31-21-15-28(40-20(6)34)26-23(39-26)24(36)29(30,25(21)37-18(4)32)27(28)38-19(5)33/h12-14,16,21,23,25-27H,7-11,15H2,1-6H3,(H,31,35)/b13-12+,17-14+/t16-,21+,23+,25+,26+,27+,28+,29+/m1/s1

InChI Key

LJHJBHHPWCFLLF-QROLCRLZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnoascus dankaliensis	JEOL database	Amagata, T., et al, J. Nat. Prod. 69, 1384 (2006)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.48	ALOGPS
logP	3.88	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.99	ChemAxon
pKa (Strongest Basic)	-0.065	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.3 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	144.86 m³·mol⁻¹	ChemAxon
Polarizability	60.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17250094

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16091505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Amagata, T., et al. (2006). Amagata, T., et al, J. Nat. Prod. 69, 1384 (2006) . J. Nat. Prod..

Showing NP-Card for gymnastatin G tiacetate (NP0032424)

MOL for NP0032424 (gymnastatin G tiacetate)

3D MOL for NP0032424 (gymnastatin G tiacetate)

3D SDF for NP0032424 (gymnastatin G tiacetate)

3D-SDF for NP0032424 (gymnastatin G tiacetate)

PDB for NP0032424 (gymnastatin G tiacetate)

3D PDB for NP0032424 (gymnastatin G tiacetate)

SMILES for NP0032424 (gymnastatin G tiacetate)

INCHI for NP0032424 (gymnastatin G tiacetate)

Structure for NP0032424 (gymnastatin G tiacetate)

3D Structure for NP0032424 (gymnastatin G tiacetate)